## |
Structure 1 |
× |
Structure 2 |
interface area, Å2 |
ΔiG kcal/mol |
ΔiG P-value |
NHB |
NSB |
NDS |
CSS |
Id |
NN |
«» |
Range |
iNat |
iNres |
Surface Å2 |
Range |
Symmetry op-n |
Sym.ID |
iNat |
iNres |
Surface Å2 |
1 |
1 |
|
H |
319 |
74 |
11186 |
◊ |
C |
x,y,z |
1_555 |
320 |
73 |
11333 |
3237.4 |
-50.0 |
0.172 |
38 |
13 |
0 |
0.307 |
2 |
|
J |
319 |
73 |
11330 |
◊ |
I |
x,y,z |
1_555 |
323 |
73 |
11277 |
3234.1 |
-50.4 |
0.191 |
40 |
11 |
0 |
0.307 |
3 |
|
F |
319 |
74 |
11266 |
◊ |
B |
x,y,z |
1_555 |
318 |
74 |
11297 |
3232.0 |
-49.0 |
0.190 |
39 |
11 |
0 |
0.307 |
4 |
|
G |
318 |
72 |
11262 |
◊ |
E |
x,y,z |
1_555 |
323 |
73 |
11332 |
3222.2 |
-50.4 |
0.169 |
38 |
13 |
0 |
0.307 |
5 |
|
D |
319 |
74 |
11267 |
◊ |
A |
x,y,z |
1_555 |
319 |
72 |
11255 |
3220.0 |
-49.3 |
0.181 |
40 |
12 |
0 |
0.307 |
Average: |
3229.2 |
-49.8 |
0.181 |
39 |
12 |
0 |
0.307 |
2 |
6 |
|
J |
140 |
39 |
11330 |
◊ |
A |
x,y,z |
1_555 |
143 |
40 |
11255 |
1433.1 |
-25.0 |
0.185 |
7 |
7 |
0 |
0.132 |
7 |
|
F |
140 |
39 |
11266 |
◊ |
E |
x,y,z |
1_555 |
144 |
40 |
11332 |
1432.8 |
-24.8 |
0.174 |
10 |
6 |
0 |
0.132 |
8 |
|
D |
140 |
39 |
11267 |
◊ |
B |
x,y,z |
1_555 |
139 |
39 |
11297 |
1428.9 |
-23.9 |
0.189 |
10 |
6 |
0 |
0.132 |
9 |
|
H |
143 |
39 |
11186 |
◊ |
G |
x,y,z |
1_555 |
143 |
39 |
11262 |
1412.1 |
-24.8 |
0.186 |
9 |
7 |
0 |
0.132 |
10 |
|
I |
141 |
38 |
11277 |
◊ |
C |
x,y,z |
1_555 |
143 |
39 |
11333 |
1408.1 |
-24.6 |
0.181 |
9 |
7 |
0 |
0.132 |
Average: |
1423.0 |
-24.6 |
0.183 |
9 |
7 |
0 |
0.132 |
3 |
11 |
|
E |
78 |
25 |
11332 |
◊ |
B |
x,y,z |
1_555 |
94 |
28 |
11297 |
810.8 |
-7.0 |
0.692 |
8 |
5 |
0 |
0.103 |
12 |
|
I |
79 |
24 |
11277 |
◊ |
H |
x,y,z |
1_555 |
90 |
27 |
11186 |
805.2 |
-6.7 |
0.726 |
9 |
7 |
0 |
0.103 |
13 |
|
G |
80 |
26 |
11262 |
◊ |
C |
x,y,z |
1_555 |
92 |
28 |
11333 |
803.4 |
-7.4 |
0.705 |
10 |
4 |
0 |
0.103 |
14 |
|
I |
89 |
28 |
11277 |
◊ |
A |
x,y,z |
1_555 |
79 |
24 |
11255 |
798.3 |
-7.3 |
0.689 |
8 |
7 |
0 |
0.103 |
15 |
|
J |
76 |
23 |
11330 |
◊ |
D |
x,y,z |
1_555 |
86 |
27 |
11267 |
793.0 |
-7.3 |
0.677 |
8 |
6 |
0 |
0.103 |
16 |
|
B |
76 |
24 |
11297 |
◊ |
A |
x,y,z |
1_555 |
89 |
28 |
11255 |
791.1 |
-6.9 |
0.683 |
8 |
6 |
0 |
0.103 |
17 |
|
G |
89 |
29 |
11262 |
◊ |
F |
x,y,z |
1_555 |
80 |
25 |
11266 |
790.8 |
-7.2 |
0.697 |
9 |
5 |
0 |
0.103 |
18 |
|
J |
90 |
28 |
11330 |
◊ |
C |
x,y,z |
1_555 |
82 |
26 |
11333 |
787.2 |
-7.0 |
0.723 |
9 |
6 |
0 |
0.103 |
19 |
|
F |
85 |
28 |
11266 |
◊ |
D |
x,y,z |
1_555 |
80 |
24 |
11267 |
785.1 |
-7.1 |
0.692 |
8 |
5 |
0 |
0.103 |
20 |
|
H |
76 |
23 |
11186 |
◊ |
E |
x,y,z |
1_555 |
87 |
27 |
11332 |
766.6 |
-6.1 |
0.733 |
7 |
5 |
0 |
0.103 |
Average: |
793.2 |
-7.0 |
0.702 |
8 |
6 |
0 |
0.103 |
4 |
21 |
|
D |
35 |
10 |
11267 |
◊ |
E |
x-1,y+1,z |
1_465 |
33 |
9 |
11332 |
319.3 |
-0.2 |
0.837 |
2 |
3 |
0 |
0.000 |
5 |
22 |
|
F |
31 |
9 |
11266 |
◊ |
A |
x,y,z |
1_555 |
32 |
9 |
11255 |
295.4 |
-3.4 |
0.540 |
0 |
0 |
0 |
0.015 |
23 |
|
G |
33 |
9 |
11262 |
◊ |
B |
x,y,z |
1_555 |
33 |
9 |
11297 |
295.3 |
-3.1 |
0.596 |
0 |
0 |
0 |
0.015 |
24 |
|
I |
33 |
9 |
11277 |
◊ |
D |
x,y,z |
1_555 |
32 |
9 |
11267 |
295.2 |
-3.4 |
0.553 |
0 |
0 |
0 |
0.015 |
25 |
|
J |
34 |
9 |
11330 |
◊ |
H |
x,y,z |
1_555 |
32 |
9 |
11186 |
289.3 |
-3.2 |
0.591 |
0 |
0 |
0 |
0.015 |
26 |
|
E |
32 |
9 |
11332 |
◊ |
C |
x,y,z |
1_555 |
33 |
9 |
11333 |
287.4 |
-3.2 |
0.573 |
0 |
0 |
0 |
0.015 |
Average: |
292.5 |
-3.3 |
0.571 |
0 |
0 |
0 |
0.015 |
6 |
27 |
|
H |
14 |
3 |
11186 |
◊ |
D |
x,y-1,z |
1_545 |
19 |
6 |
11267 |
142.9 |
-2.2 |
0.483 |
0 |
0 |
0 |
0.000 |
28 |
|
E |
18 |
6 |
11332 |
◊ |
J |
x,y-1,z |
1_545 |
14 |
3 |
11330 |
136.6 |
-1.7 |
0.568 |
0 |
0 |
0 |
0.000 |
Average: |
139.7 |
-1.9 |
0.526 |
0 |
0 |
0 |
0.000 |
7 |
29 |
|
C |
15 |
6 |
11333 |
◊ |
F |
x,y,z-1 |
1_554 |
14 |
4 |
11266 |
132.3 |
-2.2 |
0.435 |
0 |
0 |
0 |
0.000 |
30 |
|
H |
14 |
5 |
11186 |
◊ |
B |
x,y,z-1 |
1_554 |
15 |
6 |
11297 |
128.0 |
-2.0 |
0.464 |
0 |
0 |
0 |
0.000 |
Average: |
130.1 |
-2.1 |
0.450 |
0 |
0 |
0 |
0.000 |
8 |
31 |
|
E |
12 |
5 |
11332 |
◊ |
A |
x,y-1,z |
1_545 |
14 |
6 |
11255 |
112.6 |
-0.1 |
0.742 |
1 |
0 |
0 |
0.000 |
32 |
|
G |
10 |
4 |
11262 |
◊ |
D |
x,y-1,z |
1_545 |
16 |
5 |
11267 |
95.4 |
-0.6 |
0.675 |
1 |
0 |
0 |
0.000 |
Average: |
104.0 |
-0.4 |
0.709 |
1 |
0 |
0 |
0.000 |
9 |
33 |
|
[SO4]B:1158 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
13 |
5 |
11297 |
84.1 |
-13.0 |
0.823 |
2 |
0 |
0 |
0.048 |
10 |
34 |
|
[SO4]H:1159 |
5 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
12 |
5 |
11186 |
82.9 |
-12.4 |
0.842 |
4 |
0 |
0 |
0.036 |
11 |
35 |
|
[SO4]F:1159 |
5 |
1 |
186 |
f |
F |
x,y,z |
1_555 |
12 |
5 |
11266 |
81.4 |
-11.8 |
0.842 |
2 |
0 |
0 |
0.027 |
12 |
36 |
|
[SO4]J:1158 |
5 |
1 |
185 |
f |
J |
x,y,z |
1_555 |
13 |
6 |
11330 |
80.7 |
-12.1 |
0.838 |
3 |
0 |
0 |
0.038 |
13 |
37 |
|
[SO4]G:1159 |
5 |
1 |
186 |
f |
G |
x,y,z |
1_555 |
14 |
5 |
11262 |
80.5 |
-11.8 |
0.842 |
3 |
0 |
0 |
0.037 |
14 |
38 |
|
[SO4]D:1159 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
13 |
5 |
11267 |
79.8 |
-12.0 |
0.777 |
3 |
0 |
0 |
0.037 |
15 |
39 |
|
[SO4]E:1158 |
4 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
14 |
5 |
11332 |
79.1 |
-12.0 |
0.759 |
3 |
0 |
0 |
0.047 |
16 |
40 |
|
[SO4]A:1158 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
13 |
6 |
11255 |
78.3 |
-11.2 |
0.873 |
5 |
0 |
0 |
0.046 |
17 |
41 |
|
[SO4]I:1159 |
5 |
1 |
185 |
f |
I |
x,y,z |
1_555 |
13 |
5 |
11277 |
77.7 |
-11.5 |
0.815 |
3 |
0 |
0 |
0.036 |
18 |
42 |
|
J |
7 |
3 |
11330 |
◊ |
H |
x-1,y+1,z |
1_465 |
10 |
3 |
11186 |
73.7 |
0.5 |
0.811 |
0 |
0 |
0 |
0.000 |
19 |
43 |
|
[SO4]H:1157 |
4 |
1 |
186 |
f |
H |
x,y,z |
1_555 |
11 |
6 |
11186 |
71.9 |
-10.1 |
0.822 |
1 |
0 |
0 |
0.027 |
20 |
44 |
|
[SO4]A:1157 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
11 |
6 |
11255 |
71.5 |
-9.7 |
0.770 |
1 |
0 |
0 |
0.035 |
21 |
45 |
|
[SO4]G:1157 |
5 |
1 |
186 |
f |
G |
x,y,z |
1_555 |
11 |
5 |
11262 |
69.8 |
-9.3 |
0.796 |
1 |
0 |
0 |
0.028 |
22 |
46 |
|
I |
13 |
3 |
11277 |
◊ |
F |
x,y,z-1 |
1_554 |
7 |
2 |
11266 |
69.3 |
-1.3 |
0.486 |
0 |
0 |
0 |
0.000 |
47 |
|
H |
6 |
2 |
11186 |
◊ |
D |
x,y,z-1 |
1_554 |
11 |
3 |
11267 |
60.0 |
-1.1 |
0.490 |
0 |
0 |
0 |
0.000 |
Average: |
64.7 |
-1.2 |
0.488 |
0 |
0 |
0 |
0.000 |
23 |
48 |
|
[SO4]F:1157 |
4 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
13 |
8 |
11266 |
68.6 |
-9.5 |
0.810 |
1 |
0 |
0 |
0.021 |
24 |
49 |
|
[SO4]C:1157 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
10 |
6 |
11333 |
66.6 |
-9.0 |
0.781 |
1 |
0 |
0 |
0.044 |
25 |
50 |
|
[CL]F:1161 |
1 |
1 |
125 |
f |
F |
x,y,z |
1_555 |
14 |
7 |
11266 |
64.0 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.017 |
26 |
51 |
|
[SO4]D:1157 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
10 |
5 |
11267 |
63.5 |
-9.1 |
0.774 |
1 |
0 |
0 |
0.027 |
27 |
52 |
|
[SO4]E:1157 |
5 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
11 |
6 |
11332 |
63.1 |
-8.4 |
0.786 |
2 |
0 |
0 |
0.033 |
28 |
53 |
|
[SO4]B:1157 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
8 |
5 |
11297 |
62.5 |
-8.6 |
0.784 |
1 |
0 |
0 |
0.031 |
29 |
54 |
|
[SO4]I:1157 |
5 |
1 |
185 |
f |
I |
x,y,z |
1_555 |
11 |
6 |
11277 |
61.9 |
-8.3 |
0.786 |
2 |
0 |
0 |
0.026 |
30 |
55 |
|
E |
8 |
3 |
11332 |
◊ |
D |
x,y-1,z |
1_545 |
8 |
3 |
11267 |
59.5 |
0.2 |
0.739 |
0 |
0 |
0 |
0.000 |
31 |
56 |
|
[SO4]J:1157 |
4 |
1 |
185 |
f |
J |
x,y,z |
1_555 |
7 |
4 |
11330 |
58.4 |
-8.2 |
0.750 |
1 |
0 |
0 |
0.024 |
32 |
57 |
|
[SO4]F:1158 |
5 |
1 |
183 |
f |
F |
x,y,z |
1_555 |
9 |
3 |
11266 |
57.2 |
-6.8 |
0.803 |
1 |
0 |
0 |
0.015 |
33 |
58 |
|
C |
13 |
4 |
11333 |
◊ |
I |
x-1,y,z |
1_455 |
5 |
2 |
11277 |
55.7 |
0.2 |
0.767 |
0 |
0 |
0 |
0.000 |
34 |
59 |
|
[SO4]G:1158 |
5 |
1 |
182 |
f |
G |
x,y,z |
1_555 |
9 |
3 |
11262 |
55.1 |
-6.5 |
0.798 |
1 |
0 |
0 |
0.020 |
35 |
60 |
|
[SO4]H:1158 |
4 |
1 |
182 |
f |
C |
x,y,z |
1_555 |
9 |
3 |
11333 |
54.1 |
-6.4 |
0.809 |
1 |
0 |
0 |
0.032 |
36 |
61 |
|
[SO4]I:1158 |
5 |
1 |
182 |
◊ |
I |
x,y,z |
1_555 |
10 |
3 |
11277 |
53.9 |
-6.4 |
0.769 |
1 |
0 |
0 |
0.006 |
37 |
62 |
|
[SO4]D:1158 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
8 |
3 |
11267 |
53.6 |
-6.8 |
0.767 |
1 |
0 |
0 |
0.020 |
38 |
63 |
|
[SO4]I:1158 |
5 |
1 |
182 |
f |
J |
x,y,z |
1_555 |
8 |
3 |
11330 |
52.9 |
-6.7 |
0.751 |
1 |
0 |
0 |
0.020 |
39 |
64 |
|
[SO4]D:1158 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
8 |
3 |
11255 |
52.3 |
-6.5 |
0.758 |
1 |
0 |
0 |
0.006 |
40 |
65 |
|
[SO4]H:1158 |
4 |
1 |
182 |
◊ |
H |
x,y,z |
1_555 |
9 |
3 |
11186 |
50.8 |
-6.1 |
0.802 |
1 |
0 |
0 |
0.006 |
41 |
66 |
|
[SO4]G:1158 |
4 |
1 |
182 |
◊ |
E |
x,y,z |
1_555 |
9 |
3 |
11332 |
50.3 |
-5.8 |
0.781 |
2 |
0 |
0 |
0.006 |
42 |
67 |
|
[SO4]F:1158 |
4 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
8 |
3 |
11297 |
48.7 |
-6.5 |
0.767 |
1 |
0 |
0 |
0.006 |
43 |
68 |
|
[CL]J:1159 |
1 |
1 |
125 |
f |
J |
x,y,z |
1_555 |
8 |
5 |
11330 |
45.7 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.057 |
69 |
|
[CL]F:1160 |
1 |
1 |
125 |
f |
F |
x,y,z |
1_555 |
8 |
5 |
11266 |
45.2 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.057 |
70 |
|
[CL]E:1159 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
9 |
5 |
11332 |
45.1 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.057 |
71 |
|
[CL]B:1159 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
9 |
5 |
11297 |
45.0 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.057 |
72 |
|
[CL]A:1159 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
8 |
5 |
11255 |
44.7 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.057 |
73 |
|
[CL]D:1160 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
8 |
5 |
11267 |
43.8 |
-5.7 |
0.000 |
0 |
0 |
0 |
0.057 |
74 |
|
[CL]G:1160 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
8 |
5 |
11262 |
41.1 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.057 |
75 |
|
[CL]C:1158 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
8 |
5 |
11333 |
40.1 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.057 |
76 |
|
[CL]H:1160 |
1 |
1 |
125 |
f |
H |
x,y,z |
1_555 |
8 |
5 |
11186 |
39.8 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.057 |
77 |
|
[CL]I:1160 |
1 |
1 |
125 |
f |
I |
x,y,z |
1_555 |
8 |
5 |
11277 |
39.5 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.057 |
78 |
|
[CL]C:1159 |
1 |
1 |
125 |
f |
H |
x,y,z |
1_555 |
8 |
5 |
11186 |
36.3 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.057 |
79 |
|
[CL]J:1160 |
1 |
1 |
125 |
f |
I |
x,y,z |
1_555 |
7 |
5 |
11277 |
35.8 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.057 |
Average: |
41.8 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.057 |
44 |
80 |
|
F |
7 |
2 |
11266 |
◊ |
B |
x-1,y,z |
1_455 |
5 |
1 |
11297 |
41.9 |
-0.7 |
0.528 |
0 |
0 |
0 |
0.000 |
45 |
81 |
|
[CL]F:1161 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
3 |
2 |
11297 |
33.7 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.003 |
46 |
82 |
|
E |
7 |
2 |
11332 |
◊ |
[SO4]A:1158 |
x,y-1,z |
1_545 |
4 |
1 |
186 |
33.4 |
-3.5 |
0.937 |
1 |
0 |
0 |
0.000 |
47 |
83 |
|
[SO4]D:1158 |
4 |
1 |
184 |
◊ |
J |
x,y,z |
1_555 |
3 |
1 |
11330 |
32.5 |
-2.8 |
0.977 |
1 |
0 |
0 |
0.003 |
48 |
84 |
|
[SO4]G:1158 |
4 |
1 |
182 |
◊ |
F |
x,y,z |
1_555 |
3 |
1 |
11266 |
32.0 |
-2.3 |
0.983 |
1 |
0 |
0 |
0.002 |
49 |
85 |
|
[SO4]D:1158 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
11297 |
31.8 |
-2.4 |
0.975 |
1 |
0 |
0 |
0.003 |
50 |
86 |
|
[SO4]I:1158 |
4 |
1 |
182 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
11333 |
31.5 |
-2.3 |
0.979 |
3 |
0 |
0 |
0.003 |
51 |
87 |
|
[SO4]H:1158 |
4 |
1 |
182 |
◊ |
G |
x,y,z |
1_555 |
2 |
1 |
11262 |
31.4 |
-2.7 |
0.984 |
2 |
0 |
0 |
0.003 |
52 |
88 |
|
[SO4]I:1158 |
4 |
1 |
182 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
11255 |
31.0 |
-2.5 |
0.974 |
1 |
0 |
0 |
0.003 |
53 |
89 |
|
[SO4]F:1158 |
4 |
1 |
183 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
11267 |
31.0 |
-2.5 |
0.982 |
2 |
0 |
0 |
0.003 |
54 |
90 |
|
[SO4]G:1158 |
4 |
1 |
182 |
◊ |
H |
x,y,z |
1_555 |
3 |
1 |
11186 |
30.2 |
-2.5 |
0.972 |
2 |
0 |
0 |
0.003 |
55 |
91 |
|
[SO4]F:1158 |
4 |
1 |
183 |
◊ |
E |
x,y,z |
1_555 |
3 |
1 |
11332 |
29.5 |
-2.2 |
0.974 |
2 |
0 |
0 |
0.003 |
56 |
92 |
|
[SO4]H:1158 |
4 |
1 |
182 |
◊ |
I |
x,y,z |
1_555 |
3 |
1 |
11277 |
28.3 |
-2.2 |
0.975 |
1 |
0 |
0 |
0.002 |
57 |
93 |
|
H |
4 |
1 |
11186 |
◊ |
[SO4]B:1158 |
x,y,z-1 |
1_554 |
3 |
1 |
185 |
27.3 |
-3.7 |
0.629 |
0 |
0 |
0 |
0.000 |
58 |
94 |
|
[CL]E:1159 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
2 |
2 |
11266 |
26.3 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.028 |
95 |
|
[CL]D:1160 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
4 |
2 |
11297 |
25.1 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.028 |
96 |
|
[CL]J:1160 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
6 |
4 |
11333 |
24.7 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.028 |
97 |
|
[CL]A:1159 |
1 |
1 |
125 |
◊ |
J |
x,y,z |
1_555 |
4 |
2 |
11330 |
24.6 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.028 |
98 |
|
[CL]B:1159 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
3 |
2 |
11267 |
24.6 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.028 |
99 |
|
[CL]F:1160 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
4 |
2 |
11332 |
24.0 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.028 |
100 |
|
[CL]C:1159 |
1 |
1 |
125 |
◊ |
G |
x,y,z |
1_555 |
3 |
3 |
11262 |
23.0 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.028 |
101 |
|
[CL]G:1160 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
4 |
2 |
11186 |
22.6 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.028 |
102 |
|
[CL]J:1159 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
4 |
2 |
11255 |
22.0 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.028 |
103 |
|
[CL]C:1158 |
1 |
1 |
125 |
◊ |
I |
x,y,z |
1_555 |
4 |
2 |
11277 |
21.9 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.028 |
104 |
|
[CL]H:1160 |
1 |
1 |
125 |
◊ |
G |
x,y,z |
1_555 |
4 |
2 |
11262 |
19.5 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.028 |
105 |
|
[CL]I:1160 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
4 |
2 |
11333 |
19.4 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.028 |
Average: |
23.1 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.028 |
59 |
106 |
|
[SO4]G:1159 |
2 |
1 |
186 |
◊ |
D |
x,y-1,z |
1_545 |
3 |
2 |
11267 |
25.1 |
-3.2 |
0.691 |
0 |
0 |
0 |
0.000 |
60 |
107 |
|
[CL]J:1160 |
1 |
1 |
125 |
f |
[CL]I:1160 |
x,y,z |
1_555 |
1 |
1 |
125 |
23.6 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.013 |
61 |
108 |
|
[CL]J:1159 |
1 |
1 |
125 |
◊ |
I |
x,y,z |
1_555 |
3 |
1 |
11277 |
22.9 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.021 |
109 |
|
[CL]A:1159 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
4 |
1 |
11267 |
22.2 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.021 |
110 |
|
[CL]B:1159 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
4 |
1 |
11266 |
21.9 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.021 |
111 |
|
[CL]D:1160 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
5 |
2 |
11255 |
21.6 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.021 |
112 |
|
[CL]F:1160 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
11297 |
21.5 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.021 |
113 |
|
[CL]E:1159 |
1 |
1 |
125 |
◊ |
G |
x,y,z |
1_555 |
4 |
1 |
11262 |
21.1 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.021 |
114 |
|
[CL]G:1160 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
4 |
1 |
11332 |
19.6 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.021 |
115 |
|
[CL]H:1160 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
11333 |
19.2 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.021 |
116 |
|
[CL]C:1158 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
4 |
1 |
11186 |
19.1 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.021 |
117 |
|
[CL]I:1160 |
1 |
1 |
125 |
◊ |
J |
x,y,z |
1_555 |
4 |
1 |
11330 |
18.7 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.021 |
118 |
|
[CL]C:1159 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
4 |
1 |
11333 |
18.1 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.021 |
Average: |
20.5 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.021 |
62 |
119 |
|
[CL]H:1160 |
1 |
1 |
125 |
f |
[CL]C:1159 |
x,y,z |
1_555 |
1 |
1 |
125 |
22.8 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.012 |
63 |
120 |
|
[CL]J:1160 |
1 |
1 |
125 |
◊ |
[CL]C:1158 |
x,y,z |
1_555 |
1 |
1 |
125 |
16.2 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.003 |
64 |
121 |
|
[CL]J:1160 |
1 |
1 |
125 |
◊ |
J |
x,y,z |
1_555 |
4 |
1 |
11330 |
16.1 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.011 |
122 |
|
[CL]J:1160 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
2 |
1 |
11186 |
11.8 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.011 |
123 |
|
[CL]C:1159 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
3 |
1 |
11332 |
10.6 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.011 |
124 |
|
[CL]D:1160 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
2 |
1 |
11266 |
10.5 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.011 |
125 |
|
[CL]E:1159 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
11297 |
9.5 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.011 |
126 |
|
[CL]A:1159 |
1 |
1 |
125 |
◊ |
I |
x,y,z |
1_555 |
2 |
1 |
11277 |
9.5 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.011 |
127 |
|
[CL]B:1159 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
11255 |
9.4 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.011 |
128 |
|
[CL]F:1160 |
1 |
1 |
125 |
◊ |
G |
x,y,z |
1_555 |
2 |
1 |
11262 |
9.1 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.011 |
129 |
|
[CL]J:1159 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
11267 |
9.0 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.011 |
130 |
|
[CL]I:1160 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
2 |
1 |
11186 |
8.0 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.011 |
131 |
|
[CL]G:1160 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
11333 |
6.7 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.011 |
132 |
|
[CL]C:1158 |
1 |
1 |
125 |
◊ |
J |
x,y,z |
1_555 |
4 |
1 |
11330 |
5.3 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.011 |
133 |
|
[CL]H:1160 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
3 |
1 |
11332 |
3.6 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.011 |
Average: |
9.2 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.011 |
65 |
134 |
|
[CL]G:1160 |
1 |
1 |
125 |
◊ |
[CL]C:1159 |
x,y,z |
1_555 |
1 |
1 |
125 |
15.9 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.003 |
66 |
135 |
|
[CL]D:1160 |
1 |
1 |
125 |
◊ |
[CL]B:1159 |
x,y,z |
1_555 |
1 |
1 |
125 |
13.2 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.002 |
67 |
136 |
|
[CL]F:1161 |
1 |
1 |
125 |
f |
[SO4]F:1157 |
x,y,z |
1_555 |
3 |
1 |
185 |
13.1 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.006 |
68 |
137 |
|
[CL]F:1160 |
1 |
1 |
125 |
◊ |
[CL]E:1159 |
x,y,z |
1_555 |
1 |
1 |
125 |
13.1 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.002 |
69 |
138 |
|
[CL]J:1159 |
1 |
1 |
125 |
◊ |
[CL]A:1159 |
x,y,z |
1_555 |
1 |
1 |
125 |
11.5 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.002 |
70 |
139 |
|
[CL]I:1160 |
1 |
1 |
125 |
◊ |
[CL]C:1158 |
x,y,z |
1_555 |
1 |
1 |
125 |
11.1 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.002 |
71 |
140 |
|
[CL]H:1160 |
1 |
1 |
125 |
◊ |
[CL]G:1160 |
x,y,z |
1_555 |
1 |
1 |
125 |
9.0 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.002 |
72 |
141 |
|
[SO4]H:1158 |
1 |
1 |
182 |
◊ |
[SO4]G:1158 |
x,y,z |
1_555 |
3 |
1 |
182 |
8.6 |
-1.9 |
0.891 |
0 |
0 |
0 |
0.002 |
73 |
142 |
|
[SO4]G:1158 |
3 |
1 |
182 |
◊ |
[SO4]F:1158 |
x,y,z |
1_555 |
1 |
1 |
183 |
8.0 |
-1.7 |
0.891 |
0 |
0 |
0 |
0.002 |
74 |
143 |
|
[SO4]I:1158 |
3 |
1 |
182 |
◊ |
[SO4]H:1158 |
x,y,z |
1_555 |
1 |
1 |
182 |
7.8 |
-1.8 |
0.891 |
0 |
0 |
0 |
0.002 |
75 |
144 |
|
[SO4]I:1158 |
3 |
1 |
182 |
◊ |
[SO4]D:1158 |
x,y,z |
1_555 |
1 |
1 |
184 |
5.7 |
-1.3 |
0.891 |
0 |
0 |
0 |
0.001 |
76 |
145 |
|
[SO4]F:1157 |
1 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
11297 |
5.4 |
-0.4 |
0.834 |
0 |
0 |
0 |
0.000 |
77 |
146 |
|
[SO4]F:1158 |
2 |
1 |
183 |
◊ |
[SO4]D:1158 |
x,y,z |
1_555 |
3 |
1 |
184 |
5.1 |
-1.0 |
0.976 |
0 |
0 |
0 |
0.000 |
78 |
147 |
|
[SO4]C:1157 |
1 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
1 |
1 |
11186 |
4.8 |
-0.4 |
0.833 |
0 |
0 |
0 |
0.000 |
79 |
148 |
|
H |
1 |
1 |
11186 |
◊ |
F |
x,y,z-1 |
1_554 |
1 |
1 |
11266 |
4.8 |
0.2 |
0.815 |
0 |
0 |
0 |
0.000 |
80 |
149 |
|
[SO4]H:1157 |
1 |
1 |
186 |
◊ |
G |
x,y,z |
1_555 |
1 |
1 |
11262 |
2.6 |
-0.3 |
0.869 |
0 |
0 |
0 |
0.000 |
81 |
150 |
|
[SO4]H:1159 |
1 |
1 |
184 |
f |
[SO4]H:1157 |
x,y,z |
1_555 |
1 |
1 |
186 |
2.6 |
-0.6 |
1.000 |
0 |
0 |
0 |
0.002 |
82 |
151 |
|
[SO4]A:1157 |
2 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
11267 |
2.2 |
-0.2 |
0.907 |
0 |
0 |
0 |
0.000 |
83 |
152 |
|
[SO4]G:1157 |
2 |
1 |
186 |
◊ |
E |
x,y,z |
1_555 |
1 |
1 |
11332 |
1.2 |
-0.1 |
0.872 |
0 |
0 |
0 |
0.000 |
84 |
153 |
|
E |
1 |
1 |
11332 |
◊ |
[SO4]A:1157 |
x,y-1,z |
1_545 |
1 |
1 |
185 |
1.1 |
-0.2 |
0.739 |
0 |
0 |
0 |
0.000 |
85 |
154 |
|
[SO4]F:1159 |
1 |
1 |
186 |
f |
[SO4]F:1157 |
x,y,z |
1_555 |
1 |
1 |
185 |
0.9 |
-0.2 |
1.000 |
0 |
0 |
0 |
0.000 |
86 |
155 |
|
[SO4]B:1157 |
1 |
1 |
185 |
◊ |
F |
x,y,z |
1_555 |
1 |
1 |
11266 |
0.2 |
-0.0 |
0.830 |
0 |
0 |
0 |
0.000 |
|